calcium;2-aminobutanedioate;hydrochloride

C4H6CaClNO4 — CID 19880069

IUPACcalcium;2-aminobutanedioate;hydrochloride
SMILESCl.NC(CC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C4H7NO4.Ca.ClH/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H/q;+2;/p-2
InChIKeyLUUAAIHWKUJNKC-UHFFFAOYSA-L
MW207.63 g/mol
LogP-3.76
Rot. Bonds3

About calcium;2-aminobutanedioate;hydrochloride

calcium;2-aminobutanedioate;hydrochloride (PubChem CID 19880069) has the molecular formula C4H6CaClNO4 and a molecular weight of 207.63 g/mol. Its IUPAC name is calcium;2-aminobutanedioate;hydrochloride.

Molecular Properties

Compound Namecalcium;2-aminobutanedioate;hydrochloride
PubChem CID19880069
Molecular FormulaC4H6CaClNO4
Molecular Weight207.63 g/mol
Exact Mass206.96
IUPAC Namecalcium;2-aminobutanedioate;hydrochloride
SMILESCl.NC(CC(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C4H7NO4.Ca.ClH/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H/q;+2;/p-2
InChIKeyLUUAAIHWKUJNKC-UHFFFAOYSA-L
XLogP-3.76
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.63
LogP ≤ 5-3.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of calcium;2-aminobutanedioate;hydrochloride?
The IUPAC name of calcium;2-aminobutanedioate;hydrochloride (CID 19880069) is calcium;2-aminobutanedioate;hydrochloride.
What is the SMILES notation for calcium;2-aminobutanedioate;hydrochloride?
The canonical SMILES for calcium;2-aminobutanedioate;hydrochloride is Cl.NC(CC(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-aminobutanedioate;hydrochloride?
The InChIKey is LUUAAIHWKUJNKC-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H7NO4.Ca.ClH/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H/q;+2;/p-2.
What are the key properties of calcium;2-aminobutanedioate;hydrochloride?
calcium;2-aminobutanedioate;hydrochloride has a molecular weight of 207.63 g/mol, XLogP of -3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-aminobutanedioate;hydrochloride is sourced from PubChem (CID 19880069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).